GENERAL INFO

Title: 000284952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -863.735441402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2821 -0.0126 -0.0584 1.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6943 -91.9311 -116.6312 6.5319 4.5450 7.4521

JOB |

Energies

Energy Value Units
SCF Done: -863.735374505 Eh
Zero-point correction 0.348995 Eh
Thermal correction to Energy 0.368459 Eh
Thermal correction to Enthalpy 0.369403 Eh
Thermal correction to Gibbs Free Energy 0.298892 Eh
Sum of electronic and zero-point Energies -863.386380 Eh
Sum of electronic and thermal Energies -863.366915 Eh
Sum of electronic and thermal Enthalpies -863.365971 Eh
Sum of electronic and thermal Free Energies -863.436483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6847 1.0830 0.0607 1.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5530 -104.7766 -117.8988 1.1041 6.2418 0.6662

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